vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:35:58 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.496- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.65 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.73 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210305490 0.527763440 0.318235660 0.262257340 0.397570660 0.269451900 0.132060600 0.456534730 0.219546860 0.650002860 0.638147980 0.494397190 0.553718550 0.580516500 0.496342170 0.599958350 0.775192790 0.494249900 0.264222220 0.490754790 0.276444510 0.163616900 0.536224480 0.237274730 0.355655000 0.539978580 0.352525950 0.444671290 0.475338890 0.352982920 0.370036650 0.422850320 0.476968500 0.610593440 0.574306470 0.446637390 0.647525120 0.724731230 0.449496940 0.640750260 0.421607760 0.442927490 0.575848570 0.320235760 0.372452680 0.570700850 0.366086580 0.567510560 0.276780390 0.523742070 0.178556580 0.304174650 0.511075810 0.347357990 0.188100290 0.562090510 0.142960690 0.128263480 0.597339790 0.264284370 0.607951780 0.582585990 0.337028290 0.630209470 0.499508240 0.470819680 0.643328760 0.713929150 0.339065110 0.695154770 0.766133310 0.465187140 0.390318460 0.477044730 0.394232250 0.340902680 0.460652580 0.562360250 0.466222000 0.555333820 0.358454060 0.595375240 0.369454470 0.461029800 0.605925280 0.384868210 0.654462890 0.610850100 0.257517430 0.335156880 0.198685400 0.499146670 0.376714460 0.218156340 0.578602980 0.342405250 0.251287930 0.543987370 0.147858600 0.257093680 0.374565780 0.335272720 0.293972430 0.378535640 0.242692430 0.235480820 0.380495920 0.224737430 0.105551410 0.462748310 0.169487260 0.116519300 0.438807970 0.281726930 0.154453260 0.416724870 0.195927880 0.169592360 0.585195380 0.099784880 0.099872560 0.584973080 0.290306760 0.372079780 0.559970860 0.262679080 0.354554620 0.598858500 0.413624050 0.468876530 0.423249270 0.405758010 0.446934700 0.457941190 0.256229590 0.338581580 0.373704560 0.436650910 0.409534790 0.388601540 0.516182310 0.309283280 0.477138000 0.551376760 0.356903680 0.491067270 0.606339420 0.489647600 0.569985170 0.313333320 0.471987520 0.577428970 0.418475330 0.645791610 0.639597230 0.567457120 0.684052990 0.619368090 0.481947340 0.620401390 0.624808620 0.315044490 0.553664880 0.570604450 0.568520330 0.532049030 0.543118510 0.464477030 0.539038580 0.630261670 0.484952570 0.599205180 0.825624390 0.464856180 0.602014360 0.780712960 0.567191540 0.567888820 0.751052100 0.479086020 0.651275580 0.751345900 0.301094070 0.695510010 0.801158920 0.509868930 0.652263950 0.416586060 0.346198770 0.679930630 0.401247010 0.497735650 0.534055970 0.288222640 0.405327460 0.567655100 0.363064020 0.292897770 0.533500340 0.415473440 0.573791900 0.553542820 0.296651930 0.579189530 0.612507650 0.433472080 0.669363110 0.632962020 0.355790880 0.667593230 0.635460760 0.268578650 0.290887220 0.620375750 0.219717080 0.376363190 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21030549 0.52776344 0.31823566 0.26225734 0.39757066 0.26945190 0.13206060 0.45653473 0.21954686 0.65000286 0.63814798 0.49439719 0.55371855 0.58051650 0.49634217 0.59995835 0.77519279 0.49424990 0.26422222 0.49075479 0.27644451 0.16361690 0.53622448 0.23727473 0.35565500 0.53997858 0.35252595 0.44467129 0.47533889 0.35298292 0.37003665 0.42285032 0.47696850 0.61059344 0.57430647 0.44663739 0.64752512 0.72473123 0.44949694 0.64075026 0.42160776 0.44292749 0.57584857 0.32023576 0.37245268 0.57070085 0.36608658 0.56751056 0.27678039 0.52374207 0.17855658 0.30417465 0.51107581 0.34735799 0.18810029 0.56209051 0.14296069 0.12826348 0.59733979 0.26428437 0.60795178 0.58258599 0.33702829 0.63020947 0.49950824 0.47081968 0.64332876 0.71392915 0.33906511 0.69515477 0.76613331 0.46518714 0.39031846 0.47704473 0.39423225 0.34090268 0.46065258 0.56236025 0.46622200 0.55533382 0.35845406 0.59537524 0.36945447 0.46102980 0.60592528 0.38486821 0.65446289 0.61085010 0.25751743 0.33515688 0.19868540 0.49914667 0.37671446 0.21815634 0.57860298 0.34240525 0.25128793 0.54398737 0.14785860 0.25709368 0.37456578 0.33527272 0.29397243 0.37853564 0.24269243 0.23548082 0.38049592 0.22473743 0.10555141 0.46274831 0.16948726 0.11651930 0.43880797 0.28172693 0.15445326 0.41672487 0.19592788 0.16959236 0.58519538 0.09978488 0.09987256 0.58497308 0.29030676 0.37207978 0.55997086 0.26267908 0.35455462 0.59885850 0.41362405 0.46887653 0.42324927 0.40575801 0.44693470 0.45794119 0.25622959 0.33858158 0.37370456 0.43665091 0.40953479 0.38860154 0.51618231 0.30928328 0.47713800 0.55137676 0.35690368 0.49106727 0.60633942 0.48964760 0.56998517 0.31333332 0.47198752 0.57742897 0.41847533 0.64579161 0.63959723 0.56745712 0.68405299 0.61936809 0.48194734 0.62040139 0.62480862 0.31504449 0.55366488 0.57060445 0.56852033 0.53204903 0.54311851 0.46447703 0.53903858 0.63026167 0.48495257 0.59920518 0.82562439 0.46485618 0.60201436 0.78071296 0.56719154 0.56788882 0.75105210 0.47908602 0.65127558 0.75134590 0.30109407 0.69551001 0.80115892 0.50986893 0.65226395 0.41658606 0.34619877 0.67993063 0.40124701 0.49773565 0.53405597 0.28822264 0.40532746 0.56765510 0.36306402 0.29289777 0.53350034 0.41547344 0.57379190 0.55354282 0.29665193 0.57918953 0.61250765 0.43347208 0.66936311 0.63296202 0.35579088 0.66759323 0.63546076 0.26857865 0.29088722 0.62037575 0.21971708 0.37636319 position of ions in cartesian coordinates (Angst): 6.30916470 10.55526880 4.77353490 7.86772020 7.95141320 4.04177850 3.96181800 9.13069460 3.29320290 19.50008580 12.76295960 7.41595785 16.61155650 11.61033000 7.44513255 17.99875050 15.50385580 7.41374850 7.92666660 9.81509580 4.14666765 4.90850700 10.72448960 3.55912095 10.66965000 10.79957160 5.28788925 13.34013870 9.50677780 5.29474380 11.10109950 8.45700640 7.15452750 18.31780320 11.48612940 6.69956085 19.42575360 14.49462460 6.74245410 19.22250780 8.43215520 6.64391235 17.27545710 6.40471520 5.58679020 17.12102550 7.32173160 8.51265840 8.30341170 10.47484140 2.67834870 9.12523950 10.22151620 5.21036985 5.64300870 11.24181020 2.14441035 3.84790440 11.94679580 3.96426555 18.23855340 11.65171980 5.05542435 18.90628410 9.99016480 7.06229520 19.29986280 14.27858300 5.08597665 20.85464310 15.32266620 6.97780710 11.70955380 9.54089460 5.91348375 10.22708040 9.21305160 8.43540375 13.98666000 11.10667640 5.37681090 17.86125720 7.38908940 6.91544700 18.17775840 7.69736420 9.81694335 18.32550300 5.15034860 5.02735320 5.96056200 9.98293340 5.65071690 6.54469020 11.57205960 5.13607875 7.53863790 10.87974740 2.21787900 7.71281040 7.49131560 5.02909080 8.81917290 7.57071280 3.64038645 7.06442460 7.60991840 3.37106145 3.16654230 9.25496620 2.54230890 3.49557900 8.77615940 4.22590395 4.63359780 8.33449740 2.93891820 5.08777080 11.70390760 1.49677320 2.99617680 11.69946160 4.35460140 11.16239340 11.19941720 3.94018620 10.63663860 11.97717000 6.20436075 14.06629590 8.46498540 6.08637015 13.40804100 9.15882380 3.84344385 10.15744740 7.47409120 6.54976365 12.28604370 7.77203080 7.74273465 9.27849840 9.54276000 8.27065140 10.70711040 9.82134540 9.09509130 14.68942800 11.39970340 4.69999980 14.15962560 11.54857940 6.27712995 19.37374830 12.79194460 8.51185680 20.52158970 12.38736180 7.22921010 18.61204170 12.49617240 4.72566735 16.60994640 11.41208900 8.52780495 15.96147090 10.86237020 6.96715545 16.17115740 12.60523340 7.27428855 17.97615540 16.51248780 6.97284270 18.06043080 15.61425920 8.50787310 17.03666460 15.02104200 7.18629030 19.53826740 15.02691800 4.51641105 20.86530030 16.02317840 7.64803395 19.56791850 8.33172120 5.19298155 20.39791890 8.02494020 7.46603475 16.02167910 5.76445280 6.07991190 17.02965300 7.26128040 4.39346655 16.00501020 8.30946880 8.60687850 16.60628460 5.93303860 8.68784295 18.37522950 8.66944160 10.04044665 18.98886060 7.11581760 10.01389845 19.06382280 5.37157300 4.36330830 18.61127250 4.39434160 5.64544785 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449540E+04 (-0.4420090E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -19921.93145681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94490075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01015651 eigenvalues EBANDS = -1102.42578985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.54021699 eV energy without entropy = 1449.53006048 energy(sigma->0) = 1449.53683149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224233E+04 (-0.1149556E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -19921.93145681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94490075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05512098 eigenvalues EBANDS = -2326.70358586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.30738545 eV energy without entropy = 225.25226447 energy(sigma->0) = 225.28901179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876827E+03 (-0.5843641E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -19921.93145681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94490075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02174871 eigenvalues EBANDS = -2914.35295981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.37536077 eV energy without entropy = -362.39710948 energy(sigma->0) = -362.38261034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7092846E+02 (-0.7066751E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -19921.93145681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94490075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923101 eigenvalues EBANDS = -2985.29889828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30381693 eV energy without entropy = -433.34304794 energy(sigma->0) = -433.31689394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587361E+01 (-0.1584924E+01) number of electron 184.0000087 magnetization augmentation part 8.2843603 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -19921.93145681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94490075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949112 eigenvalues EBANDS = -2986.88651963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89117818 eV energy without entropy = -434.93066930 energy(sigma->0) = -434.90434189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587128E+02 (-0.1475886E+02) number of electron 184.0000071 magnetization augmentation part 6.3918025 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20350.26859853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22311546 PAW double counting = 10123.71053412 -9978.21789619 entropy T*S EENTRO = 0.04967502 eigenvalues EBANDS = -2532.85088599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01989631 eV energy without entropy = -389.06957133 energy(sigma->0) = -389.03645465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448041E+01 (-0.1352350E+01) number of electron 184.0000069 magnetization augmentation part 6.0995947 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.2867 1.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20493.22603048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41877836 PAW double counting = 15021.75056360 -14876.98024038 entropy T*S EENTRO = 0.02944656 eigenvalues EBANDS = -2393.89853312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57185566 eV energy without entropy = -385.60130222 energy(sigma->0) = -385.58167118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1458938E+01 (-0.2270798E+00) number of electron 184.0000070 magnetization augmentation part 6.1955555 magnetization Broyden mixing: rms(total) = 0.43582E+00 rms(broyden)= 0.43575E+00 rms(prec ) = 0.45515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.2679 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20566.49565958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38290139 PAW double counting = 17233.30101671 -17088.74058372 entropy T*S EENTRO = 0.03625775 eigenvalues EBANDS = -2322.93101005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11291769 eV energy without entropy = -384.14917544 energy(sigma->0) = -384.12500361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5410963E+00 (-0.1662462E+00) number of electron 184.0000069 magnetization augmentation part 6.1686416 magnetization Broyden mixing: rms(total) = 0.13094E+00 rms(broyden)= 0.13080E+00 rms(prec ) = 0.14922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.2897 1.1040 0.9353 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20648.97248900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55224474 PAW double counting = 18921.54742697 -18777.29374783 entropy T*S EENTRO = 0.01871259 eigenvalues EBANDS = -2243.75812866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57182138 eV energy without entropy = -383.59053397 energy(sigma->0) = -383.57805891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7990035E-01 (-0.1726752E-01) number of electron 184.0000069 magnetization augmentation part 6.1596390 magnetization Broyden mixing: rms(total) = 0.91759E-01 rms(broyden)= 0.91701E-01 rms(prec ) = 0.10834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 2.2916 1.1748 0.9786 0.9610 0.9610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20666.34902279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00695409 PAW double counting = 18989.01271596 -18844.73082289 entropy T*S EENTRO = 0.03647127 eigenvalues EBANDS = -2226.80237647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49192103 eV energy without entropy = -383.52839230 energy(sigma->0) = -383.50407812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3434909E-01 (-0.8683997E-02) number of electron 184.0000069 magnetization augmentation part 6.1573301 magnetization Broyden mixing: rms(total) = 0.64109E-01 rms(broyden)= 0.63998E-01 rms(prec ) = 0.79704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 2.1413 1.7146 1.0542 1.0542 0.7867 0.7867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20680.12027373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27586622 PAW double counting = 19007.30076588 -18862.97454811 entropy T*S EENTRO = 0.04510361 eigenvalues EBANDS = -2213.31864560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45757194 eV energy without entropy = -383.50267554 energy(sigma->0) = -383.47260647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1680299E-01 (-0.2333246E-02) number of electron 184.0000070 magnetization augmentation part 6.1540683 magnetization Broyden mixing: rms(total) = 0.72581E-01 rms(broyden)= 0.72370E-01 rms(prec ) = 0.86484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 2.1817 1.7154 1.0132 1.0132 0.9685 0.9685 0.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20695.68593374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53702012 PAW double counting = 18987.16208751 -18842.78674009 entropy T*S EENTRO = 0.04900450 eigenvalues EBANDS = -2198.05036705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44076895 eV energy without entropy = -383.48977344 energy(sigma->0) = -383.45710378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9311217E-02 (-0.5260608E-02) number of electron 184.0000069 magnetization augmentation part 6.1511036 magnetization Broyden mixing: rms(total) = 0.61147E-01 rms(broyden)= 0.60897E-01 rms(prec ) = 0.73937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 2.2981 2.2981 1.1449 1.1449 0.9481 0.7260 0.7260 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20702.93301803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67411752 PAW double counting = 18991.93361036 -18847.54743248 entropy T*S EENTRO = 0.04921008 eigenvalues EBANDS = -2190.94210497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43145773 eV energy without entropy = -383.48066780 energy(sigma->0) = -383.44786109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4725292E-02 (-0.7032694E-02) number of electron 184.0000069 magnetization augmentation part 6.1532754 magnetization Broyden mixing: rms(total) = 0.78104E-01 rms(broyden)= 0.77805E-01 rms(prec ) = 0.87833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 2.5761 2.5761 1.1035 1.1035 0.9257 0.9186 0.9186 0.3457 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20718.32493356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89969069 PAW double counting = 18974.53067818 -18830.10474959 entropy T*S EENTRO = 0.05356554 eigenvalues EBANDS = -2175.81514349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42673244 eV energy without entropy = -383.48029798 energy(sigma->0) = -383.44458762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7977661E-02 (-0.2486635E-02) number of electron 184.0000069 magnetization augmentation part 6.1512012 magnetization Broyden mixing: rms(total) = 0.30693E-01 rms(broyden)= 0.30481E-01 rms(prec ) = 0.38675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 3.0720 2.5719 0.9583 0.9583 1.0877 1.0877 0.9902 0.6783 0.2970 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20728.62602486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04405520 PAW double counting = 18958.84136580 -18814.39715352 entropy T*S EENTRO = 0.05222168 eigenvalues EBANDS = -2165.66737887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41875478 eV energy without entropy = -383.47097645 energy(sigma->0) = -383.43616200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3638054E-02 (-0.9202753E-03) number of electron 184.0000069 magnetization augmentation part 6.1487620 magnetization Broyden mixing: rms(total) = 0.17888E-01 rms(broyden)= 0.17802E-01 rms(prec ) = 0.23088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 3.2329 2.5393 1.1170 1.1170 0.9664 0.9664 0.9657 0.6324 0.6324 0.2995 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20738.05057674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15645884 PAW double counting = 18942.46143236 -18798.00588332 entropy T*S EENTRO = 0.04954597 eigenvalues EBANDS = -2156.36752975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42239283 eV energy without entropy = -383.47193880 energy(sigma->0) = -383.43890815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4729169E-02 (-0.2853818E-03) number of electron 184.0000069 magnetization augmentation part 6.1486665 magnetization Broyden mixing: rms(total) = 0.10997E-01 rms(broyden)= 0.10984E-01 rms(prec ) = 0.16396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 3.9081 2.5183 1.9788 0.9269 0.9269 1.1534 1.0658 1.0658 0.5706 0.5706 0.2984 0.2984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20741.86261923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18790069 PAW double counting = 18937.54844150 -18793.09099002 entropy T*S EENTRO = 0.05013182 eigenvalues EBANDS = -2152.59414657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42712200 eV energy without entropy = -383.47725382 energy(sigma->0) = -383.44383261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1468754E-01 (-0.8307849E-03) number of electron 184.0000069 magnetization augmentation part 6.1475969 magnetization Broyden mixing: rms(total) = 0.23219E-01 rms(broyden)= 0.23174E-01 rms(prec ) = 0.26646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 4.1211 2.4961 1.9214 1.1693 0.9181 0.9181 0.8768 0.8768 0.9654 0.8922 0.4703 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20751.97512180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25323009 PAW double counting = 18925.39523799 -18780.93564225 entropy T*S EENTRO = 0.04946767 eigenvalues EBANDS = -2142.56314104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44180954 eV energy without entropy = -383.49127720 energy(sigma->0) = -383.45829876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3121865E-02 (-0.3101962E-03) number of electron 184.0000069 magnetization augmentation part 6.1483391 magnetization Broyden mixing: rms(total) = 0.82138E-02 rms(broyden)= 0.81687E-02 rms(prec ) = 0.10242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 4.4272 2.4578 1.8534 1.4227 1.1481 1.1481 0.9800 0.8646 0.8646 0.7350 0.7350 0.4731 0.2982 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20753.84353823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26134883 PAW double counting = 18924.81604392 -18780.35498176 entropy T*S EENTRO = 0.04989051 eigenvalues EBANDS = -2140.70785447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44493140 eV energy without entropy = -383.49482192 energy(sigma->0) = -383.46156157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8056155E-02 (-0.6129077E-04) number of electron 184.0000069 magnetization augmentation part 6.1480693 magnetization Broyden mixing: rms(total) = 0.44987E-02 rms(broyden)= 0.44869E-02 rms(prec ) = 0.61027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 5.4051 2.6149 2.3716 1.3400 1.3400 1.1490 1.0636 0.8866 0.8866 0.8220 0.8220 0.7291 0.4763 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20756.57845359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26554381 PAW double counting = 18927.17431685 -18782.71235687 entropy T*S EENTRO = 0.05002674 eigenvalues EBANDS = -2137.98622430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45298756 eV energy without entropy = -383.50301429 energy(sigma->0) = -383.46966314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7147310E-02 (-0.4912971E-04) number of electron 184.0000069 magnetization augmentation part 6.1478401 magnetization Broyden mixing: rms(total) = 0.32453E-02 rms(broyden)= 0.32329E-02 rms(prec ) = 0.40777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 6.2351 2.9610 2.4304 1.6851 1.2244 1.2244 0.9097 0.9097 0.8419 0.8419 0.9156 0.9156 0.7628 0.4757 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20759.24616149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26888987 PAW double counting = 18927.87184145 -18783.40915032 entropy T*S EENTRO = 0.05010592 eigenvalues EBANDS = -2135.32982011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46013487 eV energy without entropy = -383.51024079 energy(sigma->0) = -383.47683684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4428717E-02 (-0.2409998E-04) number of electron 184.0000069 magnetization augmentation part 6.1479834 magnetization Broyden mixing: rms(total) = 0.20686E-02 rms(broyden)= 0.20659E-02 rms(prec ) = 0.25967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 6.6600 3.2095 2.4107 1.6518 1.4060 1.4060 1.1228 1.1228 0.9226 0.9226 0.8157 0.8157 0.7719 0.7719 0.4767 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20760.31309873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26526102 PAW double counting = 18929.14738473 -18784.68444663 entropy T*S EENTRO = 0.05021250 eigenvalues EBANDS = -2134.26403628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46456359 eV energy without entropy = -383.51477609 energy(sigma->0) = -383.48130109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3302319E-02 (-0.1597406E-04) number of electron 184.0000069 magnetization augmentation part 6.1478960 magnetization Broyden mixing: rms(total) = 0.14259E-02 rms(broyden)= 0.14242E-02 rms(prec ) = 0.17786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 7.2858 3.3945 2.2620 1.9356 1.9356 1.3536 1.1032 1.1032 0.9614 0.9614 0.8384 0.8384 0.8066 0.8066 0.7560 0.4764 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20760.82808077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26266095 PAW double counting = 18930.63337291 -18786.17050081 entropy T*S EENTRO = 0.05023275 eigenvalues EBANDS = -2133.74971074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46786590 eV energy without entropy = -383.51809866 energy(sigma->0) = -383.48461016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1710270E-02 (-0.5391603E-05) number of electron 184.0000069 magnetization augmentation part 6.1479051 magnetization Broyden mixing: rms(total) = 0.11238E-02 rms(broyden)= 0.11229E-02 rms(prec ) = 0.13625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 7.7043 3.7770 2.4433 2.4433 1.5249 1.2607 1.2607 1.3181 0.9385 0.9385 0.8443 0.8443 0.9260 0.9260 0.8193 0.8193 0.4763 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.05581290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25941595 PAW double counting = 18931.00939853 -18786.54591014 entropy T*S EENTRO = 0.05017761 eigenvalues EBANDS = -2133.52100503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46957617 eV energy without entropy = -383.51975379 energy(sigma->0) = -383.48630205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1167433E-02 (-0.5884184E-05) number of electron 184.0000069 magnetization augmentation part 6.1478710 magnetization Broyden mixing: rms(total) = 0.71349E-03 rms(broyden)= 0.71298E-03 rms(prec ) = 0.86079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 7.8270 4.1386 2.4729 2.4729 1.4942 1.4942 1.1725 1.1725 1.1348 1.1348 0.9157 0.9157 0.8221 0.8221 0.9528 0.7930 0.7930 0.4763 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.15171120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25697065 PAW double counting = 18931.49514715 -18787.03147190 entropy T*S EENTRO = 0.05017157 eigenvalues EBANDS = -2133.42400968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47074361 eV energy without entropy = -383.52091517 energy(sigma->0) = -383.48746746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4020194E-03 (-0.8113303E-06) number of electron 184.0000069 magnetization augmentation part 6.1478362 magnetization Broyden mixing: rms(total) = 0.52399E-03 rms(broyden)= 0.52333E-03 rms(prec ) = 0.64637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 8.2992 4.7088 2.5899 2.5899 1.7344 1.7344 1.3422 1.3422 1.1477 1.1477 1.0493 0.9264 0.9264 0.8319 0.8319 0.8238 0.8238 0.7867 0.4763 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.18634106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25672921 PAW double counting = 18931.66058378 -18787.19717189 entropy T*S EENTRO = 0.05020156 eigenvalues EBANDS = -2133.38930703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47114563 eV energy without entropy = -383.52134718 energy(sigma->0) = -383.48787948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3950623E-03 (-0.2484954E-05) number of electron 184.0000069 magnetization augmentation part 6.1478363 magnetization Broyden mixing: rms(total) = 0.43576E-03 rms(broyden)= 0.43439E-03 rms(prec ) = 0.48795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6554 8.3235 5.2624 2.6286 2.6286 1.9175 1.9175 1.1538 1.1538 1.2698 1.1572 1.1572 0.9205 0.9205 0.8317 0.8317 0.8490 0.8490 0.7870 0.7870 0.2980 0.2980 0.4763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.21926233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25607068 PAW double counting = 18931.37466564 -18786.91131498 entropy T*S EENTRO = 0.05018663 eigenvalues EBANDS = -2133.35604613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47154069 eV energy without entropy = -383.52172732 energy(sigma->0) = -383.48826957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9700026E-04 (-0.2454641E-06) number of electron 184.0000069 magnetization augmentation part 6.1478328 magnetization Broyden mixing: rms(total) = 0.25166E-03 rms(broyden)= 0.25148E-03 rms(prec ) = 0.29448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6654 8.4496 5.3600 2.7438 2.7438 1.9885 1.9885 1.2222 1.2222 1.1885 1.1885 1.1967 0.9359 0.9359 0.8369 0.8369 0.9440 0.9440 0.8454 0.8454 0.8140 0.2980 0.2980 0.4763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.21487829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25576946 PAW double counting = 18931.45419472 -18786.99085504 entropy T*S EENTRO = 0.05018030 eigenvalues EBANDS = -2133.36020864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47163769 eV energy without entropy = -383.52181799 energy(sigma->0) = -383.48836446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8117156E-04 (-0.5287962E-06) number of electron 184.0000069 magnetization augmentation part 6.1478180 magnetization Broyden mixing: rms(total) = 0.30085E-03 rms(broyden)= 0.30047E-03 rms(prec ) = 0.33001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6766 8.5816 5.7433 3.0719 2.5573 2.1326 2.1326 1.1399 1.1399 1.2586 1.2586 1.1879 1.1879 1.0646 0.9214 0.9214 0.8307 0.8307 0.8198 0.8198 0.7826 0.7826 0.4763 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.22164243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25561142 PAW double counting = 18931.29708704 -18786.83373567 entropy T*S EENTRO = 0.05016338 eigenvalues EBANDS = -2133.35336240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47171886 eV energy without entropy = -383.52188224 energy(sigma->0) = -383.48843999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4189268E-04 (-0.1410723E-06) number of electron 184.0000069 magnetization augmentation part 6.1478214 magnetization Broyden mixing: rms(total) = 0.23609E-03 rms(broyden)= 0.23593E-03 rms(prec ) = 0.25320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6904 8.6127 6.0934 3.5070 2.5732 2.0209 2.0209 1.6729 1.3089 1.3089 1.0317 1.0317 1.0852 1.0852 0.9398 0.9398 0.8351 0.8351 0.9651 0.8515 0.8515 0.8088 0.8088 0.4763 0.2980 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.22859604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25558215 PAW double counting = 18931.29208925 -18786.82873509 entropy T*S EENTRO = 0.05016637 eigenvalues EBANDS = -2133.34642720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47176075 eV energy without entropy = -383.52192713 energy(sigma->0) = -383.48848288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2906337E-04 (-0.1111056E-06) number of electron 184.0000069 magnetization augmentation part 6.1478284 magnetization Broyden mixing: rms(total) = 0.14515E-03 rms(broyden)= 0.14510E-03 rms(prec ) = 0.15700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 8.7193 6.3016 3.7785 2.5352 2.5352 1.9193 1.9193 1.1391 1.1391 1.3399 1.3399 1.1506 1.1506 0.2980 0.2980 1.0775 0.9299 0.9299 0.8343 0.8343 0.4763 0.8637 0.8637 0.7982 0.7982 0.7834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.23592731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25568768 PAW double counting = 18931.24558307 -18786.78223582 entropy T*S EENTRO = 0.05016666 eigenvalues EBANDS = -2133.33922391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47178982 eV energy without entropy = -383.52195648 energy(sigma->0) = -383.48851204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1434910E-04 (-0.9146502E-07) number of electron 184.0000069 magnetization augmentation part 6.1478217 magnetization Broyden mixing: rms(total) = 0.70882E-04 rms(broyden)= 0.70678E-04 rms(prec ) = 0.80617E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 8.7475 6.4622 4.0362 2.7124 2.4067 1.9463 1.9463 1.1342 1.1342 1.3676 1.3676 1.3403 0.2980 0.2980 1.0938 1.0938 0.9315 0.9315 0.8335 0.8335 0.4763 0.9273 0.9273 0.8097 0.8097 0.7671 0.7671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.24391293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25581586 PAW double counting = 18931.23886014 -18786.77554876 entropy T*S EENTRO = 0.05017112 eigenvalues EBANDS = -2133.33134939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47180417 eV energy without entropy = -383.52197528 energy(sigma->0) = -383.48852787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7407023E-05 (-0.4105336E-07) number of electron 184.0000069 magnetization augmentation part 6.1478217 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.09245421 -Hartree energ DENC = -20761.24639125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25577928 PAW double counting = 18931.21875043 -18786.75541740 entropy T*S EENTRO = 0.05017419 eigenvalues EBANDS = -2133.32886662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47181157 eV energy without entropy = -383.52198577 energy(sigma->0) = -383.48853630 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5822 2 -57.4191 3 -57.9644 4 -57.6535 5 -57.5670 6 -58.0308 7 -93.0627 8 -93.5193 9 -93.0474 10 -92.7881 11 -92.7658 12 -93.1858 13 -93.5825 14 -93.1362 15 -92.8197 16 -92.7861 17 -79.3649 18 -79.7115 19 -80.4270 20 -80.2404 21 -79.5384 22 -79.8189 23 -80.5132 24 -80.2925 25 -71.9749 26 -72.2174 27 -72.2388 28 -71.9342 29 -72.1491 30 -72.3259 31 -41.6976 32 -41.6033 33 -43.4090 34 -41.2163 35 -41.1727 36 -41.2751 37 -41.7620 38 -41.7989 39 -41.7327 40 -44.7510 41 -44.6857 42 -39.7473 43 -39.7223 44 -39.7192 45 -39.7552 46 -39.7149 47 -39.7979 48 -42.9118 49 -42.9305 50 -42.8940 51 -42.9599 52 -41.7764 53 -41.6891 54 -43.5706 55 -41.3898 56 -41.3440 57 -41.4968 58 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-5.8882 2.00001 89 -5.3880 2.05825 90 -5.3878 2.05807 91 -5.3395 1.98086 92 -5.3145 1.90282 93 -0.8342 -0.00000 94 -0.7614 -0.00000 95 -0.3734 -0.00000 96 -0.3128 -0.00000 97 -0.1971 -0.00000 98 -0.1085 -0.00000 99 -0.0459 -0.00000 100 -0.0156 -0.00000 101 0.1505 0.00000 102 0.2518 0.00000 103 0.2860 0.00000 104 0.3413 0.00000 105 0.3848 0.00000 106 0.4075 0.00000 107 0.5223 0.00000 108 0.5350 0.00000 109 0.5595 0.00000 110 0.6138 0.00000 111 0.6503 0.00000 112 0.6684 0.00000 113 0.6782 0.00000 114 0.7048 0.00000 115 0.7520 0.00000 116 0.7796 0.00000 117 0.8062 0.00000 118 0.8209 0.00000 119 0.8391 0.00000 120 0.8565 0.00000 121 0.9113 0.00000 122 0.9222 0.00000 123 0.9356 0.00000 124 1.0514 0.00000 125 1.0652 0.00000 126 1.0839 0.00000 127 1.0953 0.00000 128 1.1187 0.00000 129 1.1617 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.102 0.203 -0.037 0.015 0.031 -0.006 -3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4995.12580 3984.81964 5424.13421 644.64162 -456.63023 1349.96506 Hartree 6972.67698 6118.67756 7669.89748 545.80062 -384.22008 1300.25308 E(xc) -723.84748 -724.15044 -723.94536 0.27296 -0.29725 -0.06534 Local -13959.19985-12092.60662-15061.51932 -1182.80598 819.12404 -2652.17507 n-local -65.34821 -62.89403 -64.59589 -0.09193 -0.27783 -1.29465 augment 10.94860 10.19958 10.07267 -0.35284 1.46658 -0.05236 Kinetic 2746.31365 2742.21244 2722.14043 -7.15865 20.80772 3.78795 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5677684 -10.9791237 -11.0530467 0.3057952 -0.0270541 0.4186776 in kB -1.8812710 -1.9545003 -1.9676601 0.0544376 -0.0048162 0.0745329 external PRESSURE = -1.9344771 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.978E+02 -.310E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.448E-04 -.265E-04 0.722E-04 0.567E+02 0.183E+03 0.277E+02 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-.359E-04 -.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 -.225E-05 -.136E-04 -.205E-04 -.761E+02 0.573E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 -.448E-05 0.212E-05 -.430E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.415E-04 0.169E-04 0.684E-04 -.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.196E-04 0.861E-04 -.189E-04 ----------------------------------------------------------------------------------------------- 0.390E+02 -.584E+02 -.318E+02 -.391E-12 -.270E-12 -.249E-12 -.390E+02 0.584E+02 0.318E+02 0.764E-03 -.298E-02 0.506E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30916 10.55527 4.77353 0.002888 -0.000449 0.004765 7.86772 7.95141 4.04178 -0.005624 -0.001505 0.001830 3.96182 9.13069 3.29320 0.001015 0.003992 0.002239 19.50009 12.76296 7.41596 0.016242 -0.008363 -0.005750 16.61156 11.61033 7.44513 0.008711 -0.038466 0.058653 17.99875 15.50386 7.41375 0.001445 0.009195 -0.005086 7.92667 9.81510 4.14667 -0.014284 -0.011718 -0.012920 4.90851 10.72449 3.55912 -0.004011 0.015749 -0.007266 10.66965 10.79957 5.28789 -0.004248 0.033141 0.005636 13.34014 9.50678 5.29474 -0.043651 0.024498 -0.048959 11.10110 8.45701 7.15453 -0.009452 -0.013280 0.015986 18.31780 11.48613 6.69956 0.021623 -0.000608 0.060158 19.42575 14.49462 6.74245 0.041889 0.022640 0.013416 19.22251 8.43216 6.64391 -0.008328 -0.004667 0.018380 17.27546 6.40472 5.58679 -0.019356 -0.003253 0.016543 17.12103 7.32173 8.51266 0.012084 0.013801 0.016781 8.30341 10.47484 2.67835 0.002597 -0.011766 -0.007929 9.12524 10.22152 5.21037 -0.001111 0.005671 0.004614 5.64301 11.24181 2.14441 -0.004623 -0.003594 0.008517 3.84790 11.94680 3.96427 0.008517 -0.010320 0.001613 18.23855 11.65172 5.05542 -0.020597 -0.002663 -0.009424 18.90628 9.99016 7.06230 0.012748 0.013371 -0.004026 19.29986 14.27858 5.08598 0.003398 -0.007612 -0.013818 20.85464 15.32267 6.97781 -0.018574 0.015856 0.009689 11.70955 9.54089 5.91348 0.043579 -0.002964 -0.025702 10.22708 9.21305 8.43540 -0.010717 -0.000287 0.000567 13.98666 11.10668 5.37681 -0.033079 0.011151 -0.031096 17.86126 7.38909 6.91545 0.010357 0.006055 -0.013262 18.17776 7.69736 9.81694 0.000715 -0.005909 -0.002663 18.32550 5.15035 5.02735 0.001570 0.005429 -0.008985 5.96056 9.98293 5.65072 0.002096 0.004603 -0.004371 6.54469 11.57206 5.13608 -0.000039 -0.003899 -0.005052 7.53864 10.87975 2.21788 -0.004468 -0.000622 -0.003421 7.71281 7.49132 5.02909 -0.003496 -0.005145 0.003862 8.81917 7.57071 3.64039 0.000783 -0.004180 -0.000000 7.06442 7.60992 3.37106 0.001214 0.001169 0.001819 3.16654 9.25497 2.54231 -0.001818 0.002311 -0.001500 3.49558 8.77616 4.22590 -0.002775 0.001237 0.002704 4.63360 8.33450 2.93892 0.000283 -0.007778 -0.001409 5.08777 11.70391 1.49677 -0.005152 0.003555 -0.001287 2.99618 11.69946 4.35460 -0.001609 -0.007472 0.003096 11.16239 11.19942 3.94019 -0.002369 -0.000752 0.003004 10.63664 11.97717 6.20436 -0.002324 -0.011516 -0.006861 14.06630 8.46499 6.08637 0.006605 -0.002721 0.002310 13.40804 9.15882 3.84344 -0.016411 -0.025860 0.006510 10.15745 7.47409 6.54976 -0.003954 -0.006668 0.000336 12.28604 7.77203 7.74273 -0.001690 0.001404 -0.002728 9.27850 9.54276 8.27065 0.004522 -0.004881 0.000120 10.70711 9.82135 9.09509 -0.004245 0.001948 0.000681 14.68943 11.39970 4.70000 -0.017100 -0.021539 -0.009382 14.15963 11.54858 6.27713 -0.063883 0.008176 -0.037569 19.37375 12.79194 8.51186 0.008161 0.002797 -0.000242 20.52159 12.38736 7.22921 0.021980 0.016190 0.002148 18.61204 12.49617 4.72567 -0.001891 0.005687 -0.002860 16.60995 11.41209 8.52780 0.035563 0.028101 -0.007207 15.96147 10.86237 6.96716 0.046506 -0.003744 0.042259 16.17116 12.60523 7.27429 0.007552 -0.001368 0.012975 17.97616 16.51249 6.97284 0.001103 -0.001212 0.000246 18.06043 15.61426 8.50787 0.003358 0.001414 -0.000871 17.03666 15.02104 7.18629 -0.009361 -0.000143 -0.001067 19.53827 15.02692 4.51641 0.003218 0.002911 -0.004389 20.86530 16.02318 7.64803 -0.001262 -0.013178 -0.013822 19.56792 8.33172 5.19298 0.003546 -0.000219 -0.006394 20.39792 8.02494 7.46603 0.004324 -0.002708 0.002446 16.02168 5.76445 6.07991 0.010602 0.007812 -0.004936 17.02965 7.26128 4.39347 0.000635 0.006996 -0.007329 16.00501 8.30947 8.60688 0.000050 -0.008461 0.003524 16.60628 5.93304 8.68784 0.000707 -0.010084 0.000200 18.37523 8.66944 10.04045 -0.001945 -0.000620 -0.002914 18.98886 7.11582 10.01390 -0.005316 0.005050 -0.000627 19.06382 5.37157 4.36331 -0.001336 -0.002152 -0.003834 18.61127 4.39434 5.64545 -0.002083 -0.007565 -0.000670 ----------------------------------------------------------------------------------- total drift: -0.011419 -0.009227 -0.005317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4718115732 eV energy without entropy= -383.5219857660 energy(sigma->0) = -383.48853630 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.901 11 0.679 0.982 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.234 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 699.622 User time (sec): 622.683 System time (sec): 76.939 Elapsed time (sec): 701.201 Maximum memory used (kb): 1303868. Average memory used (kb): N/A Minor page faults: 372350 Major page faults: 0 Voluntary context switches: 13202